5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide

C19H18BrN7O2S — CID 91177490

IUPAC5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)NC2CCCCn3c2nc(-c2ccncn2)cc3=O)n1
InChIInChI=1S/C19H18BrN7O2S/c1-30-19-22-9-11(20)16(26-19)18(29)25-13-4-2-3-7-27-15(28)8-14(24-17(13)27)12-5-6-21-10-23-12/h5-6,8-10,13H,2-4,7H2,1H3,(H,25,29)
InChIKeyKNIQDNPAGFOGPZ-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.63
Rot. Bonds4

About 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide

5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide (PubChem CID 91177490) has the molecular formula C19H18BrN7O2S and a molecular weight of 488.37 g/mol. Its IUPAC name is 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide
PubChem CID91177490
Molecular FormulaC19H18BrN7O2S
Molecular Weight488.37 g/mol
Exact Mass487.04
IUPAC Name5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide
SMILESCSc1ncc(Br)c(C(=O)NC2CCCCn3c2nc(-c2ccncn2)cc3=O)n1
InChIInChI=1S/C19H18BrN7O2S/c1-30-19-22-9-11(20)16(26-19)18(29)25-13-4-2-3-7-27-15(28)8-14(24-17(13)27)12-5-6-21-10-23-12/h5-6,8-10,13H,2-4,7H2,1H3,(H,25,29)
InChIKeyKNIQDNPAGFOGPZ-UHFFFAOYSA-N
XLogP2.63
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyridine-2-carboxamide
CID 91216129
2-fluoro-N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)pyridine-3-carboxamide
CID 69022598
10-methyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44600833
N-(4-oxo-2-pyrimidin-4-yl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24987178
2-methoxy-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-5-(trifluoromethoxy)benzamide
CID 16730168
5-amino-6-chloro-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
CID 24991244
10-ethyl-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44600976
tert-butyl 4-[5-[(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)carbamoyl]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 91606260
N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)-6-thiophen-2-ylpyridine-3-carboxamide
CID 24989770
5-bromo-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
CID 16730171
10-[2-(4-methoxyphenyl)ethyl]-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
CID 44601135
4-fluoro-2-methoxy-N-(4-oxo-2-pyridin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)benzamide
CID 16730172

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide?
The IUPAC name of 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide (CID 91177490) is 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide is CSc1ncc(Br)c(C(=O)NC2CCCCn3c2nc(-c2ccncn2)cc3=O)n1.
What is the InChIKey of 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide?
The InChIKey is KNIQDNPAGFOGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O2S/c1-30-19-22-9-11(20)16(26-19)18(29)25-13-4-2-3-7-27-15(28)8-14(24-17(13)27)12-5-6-21-10-23-12/h5-6,8-10,13H,2-4,7H2,1H3,(H,25,29).
What are the key properties of 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide?
5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide has a molecular weight of 488.37 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methylsulfanyl-N-(4-oxo-2-pyrimidin-4-yl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-10-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 91177490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).